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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for HOCH2CH2NH2 (monoethanolamine)
1910171554
M06-2X/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3583 |
-0.5596 |
0.1199 |
|
-1.3432 |
-0.5962 |
0.1126 |
| C2 |
-0.6310 |
0.6485 |
-0.2765 |
|
-0.6463 |
0.6282 |
-0.2881 |
| C3 |
0.7820 |
0.5521 |
0.2729 |
|
0.7637 |
0.5761 |
0.2750 |
| O4 |
1.4079 |
-0.6278 |
-0.1692 |
|
1.4264 |
-0.5897 |
-0.1506 |
| H5 |
-1.6370 |
-0.5053 |
1.0920 |
|
-1.6324 |
-0.5412 |
1.0816 |
| H6 |
-2.2002 |
-0.6807 |
-0.4255 |
|
-2.1763 |
-0.7457 |
-0.4394 |
| H7 |
-1.1000 |
1.5813 |
0.0553 |
|
-1.1442 |
1.5504 |
0.0308 |
| H8 |
-0.5787 |
0.6650 |
-1.3656 |
|
-0.5842 |
0.6364 |
-1.3768 |
| H9 |
1.3809 |
1.3968 |
-0.0678 |
|
1.3420 |
1.4342 |
-0.0679 |
| H10 |
0.7469 |
0.5894 |
1.3706 |
|
0.7173 |
0.6222 |
1.3720 |
| H11 |
0.7269 |
-1.3107 |
-0.1234 |
|
0.7643 |
-1.2909 |
-0.1049 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4648 |
2.4166 |
2.7821 |
1.0127 |
1.0104 |
2.1574 |
2.0770 |
3.3713 |
2.7049 |
2.2297 |
| C2 |
1.4648 |
|
1.5191 |
2.4079 |
2.0533 |
2.0618 |
1.0955 |
1.0905 |
2.1567 |
2.1483 |
2.3887 |
| C3 |
2.4166 |
1.5191 |
|
1.4069 |
2.7641 |
3.3016 |
2.1561 |
2.1328 |
1.0901 |
1.0990 |
1.9053 |
| O4 |
2.7821 |
2.4079 |
1.4069 |
| 3.2981 |
3.6176 |
3.3497 |
2.6551 |
2.0273 |
2.0712 |
0.9655 |
| H5 |
1.0127 |
2.0533 |
2.7641 |
3.2981 |
| 1.6282 |
2.3911 |
2.9205 |
3.7511 |
2.6380 |
2.7774 |
| H6 |
1.0104 |
2.0618 |
3.3016 |
3.6176 |
1.6282 |
| 2.5609 |
2.3073 |
4.1555 |
3.6776 |
3.0093 |
| H7 |
2.1574 |
1.0955 |
2.1561 |
3.3497 |
2.3911 |
2.5609 |
| 1.7693 |
2.4909 |
2.4749 |
3.4254 |
| H8 |
2.0770 |
1.0905 |
2.1328 |
2.6551 |
2.9205 |
2.3073 |
1.7693 |
| 2.4617 |
3.0414 |
2.6741 |
| H9 |
3.3713 |
2.1567 |
1.0901 |
2.0273 |
3.7511 |
4.1555 |
2.4909 |
2.4617 |
| 1.7671 |
2.7859 |
| H10 |
2.7049 |
2.1483 |
1.0990 |
2.0712 |
2.6380 |
3.6776 |
2.4749 |
3.0414 |
1.7671 |
| 2.4172 |
| H11 |
2.2297 |
2.3887 |
1.9053 |
0.9655 |
2.7774 |
3.0093 |
3.4254 |
2.6741 |
2.7859 |
2.4172 |
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Maximum atom distance is 4.1555Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
108.154 |
|
C2 |
C3 |
O4 |
110.700 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
114.063 |
|
N1 |
C2 |
H8 |
107.852 |
|
C2 |
N1 |
H5 |
110.625 |
|
C2 |
N1 |
H6 |
111.496 |
|
C2 |
C3 |
H9 |
110.419 |
|
C2 |
C3 |
H10 |
109.235 |
|
C3 |
C2 |
H7 |
110.045 |
|
C3 |
C2 |
H8 |
108.512 |
|
C3 |
O4 |
H11 |
105.332 |
|
O4 |
C3 |
H9 |
107.889 |
|
O4 |
C3 |
H10 |
110.887 |
|
H5 |
N1 |
H6 |
107.175 |
|
H7 |
C2 |
H8 |
108.070 |
|
H9 |
C3 |
H10 |
107.659 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.